MMsINC Database Search


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MMsINC code: MMs01308399

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)Nc1nc(ccn1)C

InChI:

InChI=1/C14H16N4O3S/c1-10-7-8-15-14(16-10)17-13(19)11-5-4-6-12(9-11)22(20,21)18(2)3/h4-9H,1-3H3,(H,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7415 kcal/mol

Physical Properties
Molecular Weight: 320.373 g/mol	logS: -3.08642	SlogP: 1.28762	Reactive groups: 0

Topological Properties
Globularity: 0.0351523	Sterimol/B1: 2.65245	Sterimol/B2: 4.37965	Sterimol/B3: 4.49737
Sterimol/B4: 5.30153	Sterimol/L: 17.1089

Surface and Volume Properties
Accessible surface: 554.691	Positive charged surface: 368.093	Negative charged surface: 186.598	Volume: 284.625
Hydrophobic surface: 426.772	Hydrophilic surface: 127.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.